C43H45N6O8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VTCG
FormulaC43H45N6O8
IUPAC InChI Key
PIHZIECJONXSEB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C43H46N6O8/c1-46(2)19-21-49(3,4)20-9-5-6-12-40(51)44-36-15-13-29(25-34(36)42(52)53)30-14-16-37-35(26-30)43(54)57-41(45-37)32-22-31(23-33(24-32)48(55)56)39(50)27-47-18-17-28-10-7-8-11-38(28)47/h7-8,10-11,13-18,22-26,30H,5-6,9,12,19-21,27H2,1-4H3,(H,44,51)(H,52,53)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN(CC[N](CCCCCC(=O)Nc1ccc(cc1C(=O)O)[C@@H]1C=CC2=[N]=C(OC(=O)C2=C1)c1cc(cc(c1)N(=O)=O)C(=O)Cn1ccc2c1cccc2)(C)C)C
Number of atoms102
Net Charge1
Forcefieldmultiple
Molecule ID302573
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:08:49 (hh:mm:ss)

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